3-(1H-imidazol-1-yl)propanoic acid 分子结构式
HCID2794718

3-(1H-imidazol-1-yl)propanoic acid

3-imidazol-1-ylpropanoic acid

C6H8N2O2140.14 g/molCAS 18999-45-6

IDENTITY

结构与身份

标准SMILES
O=C(O)CCn1ccnc1
InChIKey
VSFNAZLYGOOSEY-UHFFFAOYSA-N
分子式
C6H8N2O2
平均分子量
140.14 g/mol
单同位素质量
140.0585775

COMPUTED

结构计算性质

已同步
XLogP
-0.6
极性表面积
55.1 Ų
氢键供体
1
氢键受体
3
可旋转键
3
重原子
10
形式电荷
0
复杂度
127

GHS

GHS分类

来源:PubChem
GHS Classification

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

HAZARDS

危害信息

来源:PubChem
Hazard Classes and Categories

Acute Tox. 4 (50%);Skin Irrit. 2 (100%);Eye Dam. 1 (50%);Eye Irrit. 2A (50%);STOT SE 3 (100%)

ALIASES

名称与别名

共 45 条
18999-45-63-(1H-imidazol-1-yl)propanoic acid3-Imidazol-1-yl-propionic acid3-imidazol-1-ylpropanoic acidCHEBI:156055DTXSID80383348RefChem:92080DTXCID00334372837-653-31H-Imidazole-1-propanoic acid3-(1-Imidazolyl)propanoic AcidMFCD02731119CHEMBL207243-(1-imidazolyl)propionic acid3-imidazolylpropanoic acidF1727-02633-imidazolepropionic acid3-(1-Imidazolyl)propanoicAcidSCHEMBL2001103SCHEMBL5982009

REACTIONS

参与反应

8
HRID 954382 反应方程式

Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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HRID 956478 反应方程式

Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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HRID 1090254 反应方程式

uspto-grants-1992_01 · 10.6084/m9.figshare.5104873.v1 · US05081131

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HRID 1249499 反应方程式

uspto-grants-1986_12 · 10.6084/m9.figshare.5104873.v1 · US04632933

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HRID 1559956 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D

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HRID 1577826 反应方程式

uspto-grants-1981_09 · 10.6084/m9.figshare.5104873.v1 · US04289768

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HRID 1577827 反应方程式

uspto-grants-1981_09 · 10.6084/m9.figshare.5104873.v1 · US04289768

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HRID 1591071 反应方程式

uspto-grants-1993_04 · 10.6084/m9.figshare.5104873.v1 · US05206253

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